[(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate

C16H19F3O12S2 — CID 11432772

IUPAC[(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate
SMILESCO[C@@H]1O[C@@H](C)[C@H](OC(=O)Cc2ccc(C(F)(F)F)cc2)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C16H19F3O12S2/c1-8-12(29-11(20)7-9-3-5-10(6-4-9)16(17,18)19)13(30-32(21,22)23)14(15(27-2)28-8)31-33(24,25)26/h3-6,8,12-15H,7H2,1-2H3,(H,21,22,23)(H,24,25,26)/t8-,12-,13+,14+,15+/m0/s1
InChIKeyHJYBQRLYPCYANU-VRCFELQOSA-N
MW524.44 g/mol
LogP0.93
Rot. Bonds8

About [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate

[(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 11432772) has the molecular formula C16H19F3O12S2 and a molecular weight of 524.44 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID11432772
Molecular FormulaC16H19F3O12S2
Molecular Weight524.44 g/mol
Exact Mass524.03
IUPAC Name[(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate
SMILESCO[C@@H]1O[C@@H](C)[C@H](OC(=O)Cc2ccc(C(F)(F)F)cc2)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C16H19F3O12S2/c1-8-12(29-11(20)7-9-3-5-10(6-4-9)16(17,18)19)13(30-32(21,22)23)14(15(27-2)28-8)31-33(24,25)26/h3-6,8,12-15H,7H2,1-2H3,(H,21,22,23)(H,24,25,26)/t8-,12-,13+,14+,15+/m0/s1
InChIKeyHJYBQRLYPCYANU-VRCFELQOSA-N
XLogP0.93
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate (CID 11432772) is [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate is CO[C@@H]1O[C@@H](C)[C@H](OC(=O)Cc2ccc(C(F)(F)F)cc2)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O.
What is the InChIKey of [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is HJYBQRLYPCYANU-VRCFELQOSA-N. The full InChI is InChI=1S/C16H19F3O12S2/c1-8-12(29-11(20)7-9-3-5-10(6-4-9)16(17,18)19)13(30-32(21,22)23)14(15(27-2)28-8)31-33(24,25)26/h3-6,8,12-15H,7H2,1-2H3,(H,21,22,23)(H,24,25,26)/t8-,12-,13+,14+,15+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate?
[(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 524.44 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 11432772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).